Table 4 The second-order perturbation energies for SSZ–BNNT intermolecular interactions
Species | Donor | Acceptor | E (2) (kcal/ mol) | E (j)-E (i) (a.u.) | F (i,j) (a.u.) |
|---|---|---|---|---|---|
SSZ (enol)–BNNT-via carbonyl-ver1 | LP (O1) | π* (B-N) | 14.55 | 0.78 | 0.1 |
LP (O3) | π* (B-N) | 4.06 | 0.75 | 0.053 | |
SSZ (keto)–BNNT-via carbonyl-ver2 | π (B-N) | σ* (O2-H2) | 7.01 | 0.58 | 0.061 |
π (C1-O1) | π* (B-N) | 2.59 | 0.41 | 0.031 | |
LP (O1) | π* (B-N) | 5.92 | 0.75 | 0.064 | |
LP (O2) | π* (B-N) | 3.01 | 0.35 | 0.3 | |
SSZ (keto)–BNNT-via sulfonamide | LP (O (S)) | π* (B-N) | 3.26 | 0.34 | 0.03 |
LP (O2) | π* (B-N) | 5.57 | 0.32 | 0.038 | |
SSZ (keto)–BNNT-via pyridine | LP (O (S)) | π* (B-N) | 5.76 | 0.33 | 0.039 |
LP (N4) | π* (B-N) | 5.01 | 0.38 | 0.065 |